1-(5-ethyl-2-methylpyrimidin-4-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-amine

• ChemBase编号: 562898
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(nc(ncc1CC)C)N1CCC(NCc2nc(no2)CSC)CC1
• Canonical SMILES: CSCc1noc(n1)CNC1CCN(CC1)c1nc(C)ncc1CC
• InChI: InChI=1S/C17H26N6OS/c1-4-13-9-18-12(2)20-17(13)23-7-5-14(6-8-23)19-10-16-21-15(11-25-3)22-24-16/h9,14,19H,4-8,10-11H2,1-3H3
• InChIKey: DQSFHYJSWHYFID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.381129
• LogD (pH = 7.4): 2.4885361
• Log P: 2.7110903
• 摩尔折射率: 103.5477 cm^3
• 极化性: 38.35519 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.09
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 7